7-methoxy-2-methyl-6-nitro-1H-isoquinoline

C11H12N2O3 — CID 138580919

IUPAC7-methoxy-2-methyl-6-nitro-1H-isoquinoline
SMILESCOc1cc2c(cc1[N+](=O)[O-])C=CN(C)C2
InChIInChI=1S/C11H12N2O3/c1-12-4-3-8-5-10(13(14)15)11(16-2)6-9(8)7-12/h3-6H,7H2,1-2H3
InChIKeyBQQMNKBZRJKPEG-UHFFFAOYSA-N
MW220.23 g/mol
LogP2.02
Rot. Bonds2

About 7-methoxy-2-methyl-6-nitro-1H-isoquinoline

7-methoxy-2-methyl-6-nitro-1H-isoquinoline (PubChem CID 138580919) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 7-methoxy-2-methyl-6-nitro-1H-isoquinoline.

Molecular Properties

Compound Name7-methoxy-2-methyl-6-nitro-1H-isoquinoline
PubChem CID138580919
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name7-methoxy-2-methyl-6-nitro-1H-isoquinoline
SMILESCOc1cc2c(cc1[N+](=O)[O-])C=CN(C)C2
InChIInChI=1S/C11H12N2O3/c1-12-4-3-8-5-10(13(14)15)11(16-2)6-9(8)7-12/h3-6H,7H2,1-2H3
InChIKeyBQQMNKBZRJKPEG-UHFFFAOYSA-N
XLogP2.02
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-1'-methyl-6-nitrospiro[chromene-2,4'-piperidine]
CID 86661698
4-(2-fluoro-4-methoxy-5-nitrophenyl)-1-methyl-2H-pyridine
CID 171774611
5-methoxy-6-nitro-2,3-dihydro-1H-isoindole;hydrochloride
CID 177238657
6-methoxy-2,4,4-trimethyl-7-nitro-1,3-dihydroisoquinoline
CID 164568695
5-methoxy-1,3-dimethyl-6-nitrobenzimidazol-2-one
CID 752226
4-methoxy-5-nitrobenzene-1,2-diol
CID 86249066
1-fluoro-4-methoxy-2-methyl-5-nitrobenzene
CID 10583662
1-fluoro-5-methoxy-4-nitro-2-(trifluoromethyl)benzene
CID 122235323
5-methoxy-2,4-dinitrobenzenethiol
CID 101493596
(2S)-5-methoxy-2-methyl-6-nitro-2,3-dihydro-1H-indole;hydrochloride
CID 67316649
1-(dinitromethyl)-5-methoxy-2,4-dinitrobenzene
CID 23423952
7-methoxy-4,4-dimethyl-6-nitro-2,3-dihydro-1H-naphthalene
CID 10263473

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-2-methyl-6-nitro-1H-isoquinoline?
The IUPAC name of 7-methoxy-2-methyl-6-nitro-1H-isoquinoline (CID 138580919) is 7-methoxy-2-methyl-6-nitro-1H-isoquinoline.
What is the SMILES notation for 7-methoxy-2-methyl-6-nitro-1H-isoquinoline?
The canonical SMILES for 7-methoxy-2-methyl-6-nitro-1H-isoquinoline is COc1cc2c(cc1[N+](=O)[O-])C=CN(C)C2.
What is the InChIKey of 7-methoxy-2-methyl-6-nitro-1H-isoquinoline?
The InChIKey is BQQMNKBZRJKPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-12-4-3-8-5-10(13(14)15)11(16-2)6-9(8)7-12/h3-6H,7H2,1-2H3.
What are the key properties of 7-methoxy-2-methyl-6-nitro-1H-isoquinoline?
7-methoxy-2-methyl-6-nitro-1H-isoquinoline has a molecular weight of 220.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-2-methyl-6-nitro-1H-isoquinoline is sourced from PubChem (CID 138580919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).